2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide

C21H22ClN3OS — CID 9135390

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c1-14-12-15(22)9-10-16(14)23-20(26)13-25-11-5-4-7-18(25)21-24-17-6-2-3-8-19(17)27-21/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyLWLABFPZZVUWSQ-SFHVURJKSA-N
MW399.95 g/mol
LogP5.42
Rot. Bonds4

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide (PubChem CID 9135390) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
PubChem CID9135390
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c1-14-12-15(22)9-10-16(14)23-20(26)13-25-11-5-4-7-18(25)21-24-17-6-2-3-8-19(17)27-21/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,23,26)/t18-/m0/s1
InChIKeyLWLABFPZZVUWSQ-SFHVURJKSA-N
XLogP5.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9135155
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9135046
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 9135150
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 9135069
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9135223
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9135477
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 9135005
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide (CID 9135390) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide is Cc1cc(Cl)ccc1NC(=O)CN1CCCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
The InChIKey is LWLABFPZZVUWSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-14-12-15(22)9-10-16(14)23-20(26)13-25-11-5-4-7-18(25)21-24-17-6-2-3-8-19(17)27-21/h2-3,6,8-10,12,18H,4-5,7,11,13H2,1H3,(H,23,26)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide has a molecular weight of 399.95 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 9135390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).